GENERAL INFO

Title: 000055735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 5 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1197.16017314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3536 2.6188 -0.5752 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8163 -156.9261 -169.2568 -33.0984 16.1630 3.3818

JOB |

Energies

Energy Value Units
SCF Done: -1197.16018626 Eh
Zero-point correction 0.365560 Eh
Thermal correction to Energy 0.389677 Eh
Thermal correction to Enthalpy 0.390621 Eh
Thermal correction to Gibbs Free Energy 0.309072 Eh
Sum of electronic and zero-point Energies -1196.794626 Eh
Sum of electronic and thermal Energies -1196.770510 Eh
Sum of electronic and thermal Enthalpies -1196.769565 Eh
Sum of electronic and thermal Free Energies -1196.851114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3878 2.5771 -0.5628 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7127 -156.4749 -169.2530 -34.4147 15.5051 3.3234

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